Direct simulation of proton-coupled electron transfer across multiple regimes JS Kretchmer, TF Miller The Journal of chemical physics 138 (13), 2013 | 92 | 2013 |
Tipping the balance between concerted versus sequential proton-coupled electron transfer JS Kretchmer, TF Miller III Inorganic Chemistry 55 (3), 1022-1031, 2016 | 54 | 2016 |
Long-range proton-coupled electron-transfer reactions of bis (imidazole) iron tetraphenylporphyrins linked to benzoates JJ Warren, AR Menzeleev, JS Kretchmer, TF Miller III, HB Gray, JM Mayer The journal of physical chemistry letters 4 (3), 519-523, 2013 | 50 | 2013 |
Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver BX Zheng, JS Kretchmer, H Shi, S Zhang, GKL Chan Physical Review B 95 (4), 045103, 2017 | 48 | 2017 |
Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein JS Kretchmer, N Boekelheide, JJ Warren, JR Winkler, HB Gray, ... Proceedings of the National Academy of Sciences 115 (24), 6129-6134, 2018 | 45 | 2018 |
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics JS Kretchmer, GK Chan The Journal of chemical physics 148 (5), 2018 | 37 | 2018 |
Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects JS Kretchmer, TF Miller III Faraday Discussions 195, 191-214, 2016 | 33 | 2016 |
O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level AC West, JS Kretchmer, B Sellner, K Park, WL Hase, H Lischka, ... The Journal of Physical Chemistry A 113 (45), 12663-12674, 2009 | 32 | 2009 |
Density-matrix embedding theory study of the one-dimensional Hubbard–Holstein model TE Reinhard, U Mordovina, C Hubig, JS Kretchmer, U Schollwöck, ... Journal of chemical theory and computation 15 (4), 2221-2232, 2019 | 30 | 2019 |
Interfacial thermal transport between graphene and diamane Y Hong, JS Kretchmer The Journal of Chemical Physics 156 (16), 2022 | 5 | 2022 |
The fate of atomic spin in atomic scattering off surfaces JS Kretchmer, GKL Chan The Journal of Physical Chemistry Letters 9 (11), 2863-2868, 2018 | 5 | 2018 |
Solvent and a-site cation control preferred crystallographic orientation in bromine-based perovskite thin films J Hidalgo, Y An, D Yehorova, R Li, J Breternitz, CAR Perini, A Hoell, ... Chemistry of Materials 35 (11), 4181-4191, 2023 | 2 | 2023 |
A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems D Yehorova, JS Kretchmer The Journal of Chemical Physics 158 (13), 2023 | 1 | 2023 |
Splitting a system into small fragments: Electron dynamics from real-time density matrix embedding theory J Kretchmer, G Chan, JSK Team APS March Meeting Abstracts 2018, V03. 008, 2018 | | 2018 |
Fully quantum simulation of surface enhanced Raman scattering from real-time ab-initio methods J Kretchmer, G Chan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
Direct simulation of non-adiabatic dynamics in large-scale enzymatic systems J Kretchmer, T Miller ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
Direct simulation of charge-transfer dynamics in enzymatic systems J Kretchmer, T Miller ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
Non-equilibrium electron dynamics from a real-time extension of density matrix embedding theory J Kretchmer, G Chan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
Direct simulation of proton-coupled electron transfer reaction dynamics and mechanisms JS Kretchmer California Institute of Technology, 2015 | | 2015 |
Direct simulation of proton coupled electron transfer dynamics J Kretchmer, AR Menzeleev, N Ananth, TF Miller ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 243, 2012 | | 2012 |